Compound Summary for: CID 70683079

Molecular Formula: C20H32O3   Molecular Weight: 320.46628   InChIKey: JSFATNQSLKRBCI-UJXCKKGXSA-N
Compound Information
CID 70683079
Create Date: 2013-02-04
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 320.46628 [g/mol]
Molecular FormulaC20H32O3
XLogP3-AA5.1
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count14
Exact Mass320.235145
MonoIsotopic Mass320.235145
Topological Polar Surface Area57.5
Heavy Atom Count23
Formal Charge0
Complexity392
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count3
Feature 3D Donor Count1
Feature 3D Anion Count1
Feature 3D Hydrophobe Count3
Effective Rotor Count14
Conformer Sampling RMSD1.4
CID Conformer Count158
Descriptors
IUPAC Name(5Z,8Z,11Z,15S)-15-hydroxyicosa-5,8,11,13-tetraenoic acid
InChIInChI=1S/C20H32O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17,19,21H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,17-14?/t19-/m0/s1
InChIKeyJSFATNQSLKRBCI-UJXCKKGXSA-N
Canonical SMILESCCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)O
Isomeric SMILESCCCCC[C@@H](C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O
Old Version Substance Information